Using the library

This section explains most of the functionality available in the library. It contains notes on how to install it, an extensive tutorial and a brief description of the molecular morphing algorithm.

Note

This section only describes the Python portion of the library. However, the Python API tightly follows the C++ implementation so most of the concepts described below can be easily applied to C++ as well. Additionally, most of the classes discussed here implement the same methods as the corresponding C++ classes.

• 1. Installation
  • 1.1. Installation with Anaconda
  • 1.2. Building and Installing from Source – Linux
• 2. Tutorial
  • 2.1. The Morphing Algorithm
  • 2.2. Creating an Exploration Tree and Setting Morphing Parameters
  • 2.3. Generating Morphs and Extending the Exploration Tree
  • 2.4. Tree Operations
  • 2.5. Tree Templates and Snapshots
  • 2.6. Implementing a Chemical Space Exploration Algorithm
  • 2.7. Summary
• 3. Exploration Algorithms
  • 3.1. Classic (Original) Algorithm
  • 3.2. Bidirectional Algorithm
  • 3.3. Anti-decoys Algorithm
  • 3.4. Summary